Managing compliance with environmental chemistry and toxicology regulations in the highly regulated areas of Research, Development and Manufacturing is a major undertaking. Failure of an organization to adequately manage this process can lead to environmental mishaps, severely damaging the company’s brand, damaging the environment and costing millions in fi nes.

Environmental Chemistry and Toxicology

Environmental chemists must be able to accurately model and predict what a facility is contributing to the environment, the environmental toxicity risks of that output, and the optimum set of actions for mitigating or managing those risks. To effectively manage regulatory compliance, an organization must be able to leverage data and analysis from multiple sources to ensure that standards are met consistently and effectively across manufacturing sites, an endeavor complicated by requirements that can frequently change and vary from one jurisdiction to another. Many R&D manufacturing companies’ regulatory compliance processes are often hindered by:

Reliance upon a series of manual, error-prone tasks that disjointedly incorporate multiple disparate data sources and analytical tools

Loss of productivity from the lack of an effi cient automated method to carry out the necessary multiple repetitive tasks that inherently require in-depth scientifi c knowledge

Results that are not well-documented or repeatable, prohibiting the organization from capturing the critical knowledge and decision-making practices accumulated over time

The Accelrys Environmental Chemistry and Toxicology Solution

The Accelrys ECT(Environmental Chemistry and Toxicology) Solution is a customizable “scientifi cally-aware” platform to streamline monitoring, analysis, and reporting of chemical by-products for the purposes of regulatory compliance. This scientifi cally-aware solution inherently allows for QSAR analysis, chemical similarity searching and other read-across techniques to maximize the value of all data. The scientifi c platform can easily be confi gured to automatically predict biodegradation products, physical properties, ADME and Toxicology properties and many other descriptors. The solution can also be confi gured to automatically compare any of these properties to codifi ed business rules specifi c for each facility. These, and many other capabilities can automatically be presented on interactive dashboards or on REACH, MSDS or other formal documentation.

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• Real Results in the Real World

One of the top fi ve pharmaceutical companies in the world recently deployed a new toolset for managing its EHS(Environmental Health & Safety) requirements. Although its track record was good, the company did not have enterprise-wide, repeatable, documented processes for managing all the data related to its manufacturing processes. Working side-by-side with the company’s environmental chemists, Accelrys consultants were able to capture their existing (though mostly informal) EHS processes and deploy a dashboard system tailored to support those processes and integrate existing tool sets and data sources. The pharmaceutical company now has the capacity to integrate multiple datasets into reliable and trusted information. Its processes are systematized; its policy and regulatory changes can be rapidly incorporated into the automated business processes and rolled out to dozens of manufacturing plants simultaneously.

Automatically collect data from multiple instruments monitoring effl uent

Identify all compounds that contribute to end-points of interest

Easily compare output to environmental regulations to avoid large fi nes

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Waste Stream Analysis

ADMET Reports

Compound Breakdown Analysis

Automatically and exhaustively, explore break-down products for each compound

Easily customize the biodegradation rules for chemistries of interest

Easily profi le all possible break-down products for toxicity or other characteristics

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Automatically calculate physical, ADME and Toxicological properties

Plot properties with environmental limits to quickly identify potential violations

Explore the compounds used to generate the predictive models and use the Optimum Prediction Space (OPS) algorithm to ensure the models are reliable

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A Solution for Near and Long Term

Before making a capital investment in any chemical production, organizations must carry out a comprehensive analysis of all potential options, risks, and strategies. The power and fl exibility of the Accelrys platform enable companies to incorporate all relevant factors into their long-term decisions, including careful calculations of solubility, toxicity, and breakdown characteristics of the material, as well as external location factors such as slope, stream-fl ow, and proximity to wetlands. But the platform can also be deployed for much more tactical decision-making as well. Real-time data regarding weather, stream levels, soil conditions, and other factors may drive decisions about which products are manufactured on a given day, based on the characteristics of the by products that the manufacturing process releases into the environment. With the Accelrys platform, well-informed decisions can be made on an ongoing basis so that plant capacity is optimized without violating regulatory requirements or suffering environmental mishaps.